5-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C14H21NO4 — CID 106103060

IUPAC5-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(CC3(O)CCOC3)C(=O)C2C1
InChIInChI=1S/C14H21NO4/c1-2-9-5-10-11(6-9)13(17)15(12(10)16)7-14(18)3-4-19-8-14/h9-11,18H,2-8H2,1H3
InChIKeyLLKJDWQGCNUEFV-UHFFFAOYSA-N
MW267.32 g/mol
LogP0.56
Rot. Bonds3

About 5-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

5-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 106103060) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 5-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name5-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID106103060
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name5-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(CC3(O)CCOC3)C(=O)C2C1
InChIInChI=1S/C14H21NO4/c1-2-9-5-10-11(6-9)13(17)15(12(10)16)7-14(18)3-4-19-8-14/h9-11,18H,2-8H2,1H3
InChIKeyLLKJDWQGCNUEFV-UHFFFAOYSA-N
XLogP0.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 5-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 106103060) is 5-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 5-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 5-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CCC1CC2C(=O)N(CC3(O)CCOC3)C(=O)C2C1.
What is the InChIKey of 5-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is LLKJDWQGCNUEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-2-9-5-10-11(6-9)13(17)15(12(10)16)7-14(18)3-4-19-8-14/h9-11,18H,2-8H2,1H3.
What are the key properties of 5-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
5-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 267.32 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 106103060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).